QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: lrgresearch on November 15, 2011, 19:42

Title: About "The element XX is not supported for LCAOCalculator"
Post by: lrgresearch on November 15, 2011, 19:42

Hello,

We want to use our ATK-DFT 11.8 simulator to investigate electronic properties of bulk rare-oxides. When I want to use i.e. praseodymium, I got an error in Script Generator/New Calculator:

The element praseodymium is not supported for LCAOCalculator

As I saw, there are related pseudopotentials in atk's directory. Is there a way to do these elements in our calculations?

Regards,

Title: Re: About "The element XX is not supported for LCAOCalculator"
Post by: Anders Blom on November 15, 2011, 21:29

There are very few elements which are not supported - Pr is one of them.

The full list is: Pr, Nd, Pm, Sm, Eu, Gd, Ac, Pr, U, Np, Pu.

We don't have any good quality pseudopotential and/or basis set for these elements right now. In general the rare earths require special methods, since they have f-electrons in the valence, and strong spin-orbit interaction.

Note that La is supported as of 11.8, but not in earlier versions.